PC-Compounds ::= { { id { id cid 53921191 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { s, s, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 30, 30, 31 }, aid2 { 10, 12, 15, 20, 29, 58, 29, 7, 9, 10, 15, 16, 19, 8, 32, 33, 11, 34, 35, 12, 17, 13, 14, 36, 37, 21, 18, 38, 29, 39, 40, 22, 20, 25, 23, 41, 22, 26, 28, 42, 43, 27, 24, 45, 44, 24, 46, 47, 30, 48, 49, 50, 51, 31, 52, 53, 54, 55, 31, 56, 57 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 10, lbottom 38, right 18, rtop 22, rbottom 26, parity any, type planar }, planar { left 15, ltop 2, lbottom 6, right 22, rtop 18, rbottom 44, parity any, type planar } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 46783, 10, -4 }, { 78568, 10, -4 }, { 85458, 10, -4 }, { 68994, 10, -4 }, { 46783, 10, -4 }, { 92506, 10, -4 }, { 49889, 10, -4 }, { 59674, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 62781, 10, -4 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 72566, 10, -4 }, { 82619, 10, -4 }, { 94598, 10, -4 }, { 2866, 10, -3 }, { 67619, 10, -4 }, { 99184, 10, -4 }, { 85938, 10, -4 }, { 2866, 10, -3 }, { 77619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 103258, 10, -4 }, { 62619, 10, -4 }, { 85938, 10, -4 }, { 10897, 10, -3 }, { 75673, 10, -4 }, { 103258, 10, -4 }, { 94598, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 62575, 10, -4 }, { 56643, 10, -4 }, { 65719, 10, -4 }, { 72772, 10, -4 }, { 78704, 10, -4 }, { 2866, 10, -3 }, { 101497, 10, -4 }, { 93921, 10, -4 }, { 80719, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 108628, 10, -4 }, { 57249, 10, -4 }, { 59519, 10, -4 }, { 67988, 10, -4 }, { 80569, 10, -4 }, { 107691, 10, -4 }, { 115036, 10, -4 }, { 110248, 10, -4 }, { 108628, 10, -4 }, { 94598, 10, -4 }, { 87384, 10, -4 } }, y { { -8334, 10, -4 }, { -26685, 10, -4 }, { 42463, 10, -4 }, { 47844, 10, -4 }, { 7761, 10, -4 }, { -18638, 10, -4 }, { 17266, 10, -4 }, { 19328, 10, -4 }, { 4713, 10, -4 }, { -287, 10, -4 }, { 28833, 10, -4 }, { -5287, 10, -4 }, { -287, 10, -4 }, { 30895, 10, -4 }, { -17607, 10, -4 }, { -28356, 10, -4 }, { 9713, 10, -4 }, { -8947, 10, -4 }, { -11195, 10, -4 }, { -33356, 10, -4 }, { -10287, 10, -4 }, { -8947, 10, -4 }, { 4713, 10, -4 }, { -5287, 10, -4 }, { -33356, 10, -4 }, { -17607, 10, -4 }, { -43356, 10, -4 }, { -13257, 10, -4 }, { 40401, 10, -4 }, { -43356, 10, -4 }, { -48356, 10, -4 }, { 23462, 10, -4 }, { 18139, 10, -4 }, { 13131, 10, -4 }, { 18454, 10, -4 }, { 3503, 10, -3 }, { 29707, 10, -4 }, { 5083, 10, -4 }, { 24699, 10, -4 }, { 30022, 10, -4 }, { 15913, 10, -4 }, { -5442, 10, -4 }, { -7918, 10, -4 }, { -3578, 10, -4 }, { -16487, 10, -4 }, { 7813, 10, -4 }, { -8387, 10, -4 }, { -30256, 10, -4 }, { -14507, 10, -4 }, { -22977, 10, -4 }, { -20707, 10, -4 }, { -46456, 10, -4 }, { -19324, 10, -4 }, { -14535, 10, -4 }, { -719, 10, -3 }, { -46456, 10, -4 }, { -54556, 10, -4 }, { 48356, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 9, 9, 12, 13, 15, 16, 16, 17, 20, 21, 23, 25, 27, 30 }, aid2 { 10, 12, 9, 10, 12, 17, 21, 18, 22, 20, 25, 23, 27, 24, 24, 30, 31, 31 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 695, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B3000600000000000000000000000000162C000003060 0000000000005801F400001E04000800000C08C1D60432C9B30C1208AC0324F24C0083F0A0610A 3848D83D3864980820B2E09191846008648000E8C8079811020000000000000001000000000000 000200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methyl-prop -1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop- 1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop- 1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylprop- 1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methyl-prop -1-enyl]-1,3-benzothiazol-3-ium-3-yl]pentanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-[2-[3-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-methyl-prop -1-enyl]-1,3-benzothiazol-3-ium-3-yl]valeric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H26N2O2S2/c1-3-26-19-10-4-6-12-21(19)30-23(26) 16-18(2)17-24-27(15-9-8-14-25(28)29)20-11-5-7-13-22(20)31-24/h4-7,10-13,16-17H ,3,8-9,14-15H2,1-2H3/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IKPAJCXMIDCZRD-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 68, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.15139546" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H27N2O2S2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=CC=CC=C2SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CCCCC(=O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=CC=CC=C2SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CCCCC(=O)O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 98, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.15139546" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers -1 } } }